2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline

C14H11BrFN3O2 — CID 133422402

IUPAC2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCc2cc(F)ccc2C1
InChIInChI=1S/C14H11BrFN3O2/c15-11-6-13(19(20)21)14(17-7-11)18-4-3-9-5-12(16)2-1-10(9)8-18/h1-2,5-7H,3-4,8H2
InChIKeyIXCPRVVNEFFAAS-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.45
Rot. Bonds2

About 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline

2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 133422402) has the molecular formula C14H11BrFN3O2 and a molecular weight of 352.16 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline
PubChem CID133422402
Molecular FormulaC14H11BrFN3O2
Molecular Weight352.16 g/mol
Exact Mass351.00
IUPAC Name2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCc2cc(F)ccc2C1
InChIInChI=1S/C14H11BrFN3O2/c15-11-6-13(19(20)21)14(17-7-11)18-4-3-9-5-12(16)2-1-10(9)8-18/h1-2,5-7H,3-4,8H2
InChIKeyIXCPRVVNEFFAAS-UHFFFAOYSA-N
XLogP3.45
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 63158099
6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422284
6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422385
5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
CID 167947252
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
N,N-diethyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzenesulfonamide
CID 133422525
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358
methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
CID 133422285
5-bromo-2-(4-methoxypiperidin-1-yl)-3-nitropyridine
CID 61375860
1-(5-bromo-3-nitro-2-pyridinyl)piperidin-3-amine
CID 61297983
5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
CID 62085266
2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422469

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline (CID 133422402) is 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1cc(Br)cnc1N1CCc2cc(F)ccc2C1.
What is the InChIKey of 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is IXCPRVVNEFFAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O2/c15-11-6-13(19(20)21)14(17-7-11)18-4-3-9-5-12(16)2-1-10(9)8-18/h1-2,5-7H,3-4,8H2.
What are the key properties of 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline?
2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 352.16 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133422402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).